Mrv1652304102102182D
17 16 0 0 0 0 999 V2000
-6.6217 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 5 1 4 0 0 0
7 8 2 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
11 10 1 4 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340836
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC=CC=CC=CC(O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h6-11,13,15H,2-5,12H2,1H3,(H,16,17)
> <INCHI_KEY>
XOWAFFVDJDDLMR-UHFFFAOYSA-N
> <FORMULA>
C14H22O3
> <MOLECULAR_WEIGHT>
238.327
> <EXACT_MASS>
238.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
28.725936045197532
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-hydroxytetradeca-4,6,8-trienoic acid
> <ALOGPS_LOGP>
4.25
> <JCHEM_LOGP>
3.2067768706666664
> <ALOGPS_LOGS>
-3.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.913001890933426
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.482162241227981
> <JCHEM_PKA_STRONGEST_BASIC>
-2.962798072288095
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
72.5929
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.79e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxytetradeca-4,6,8-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$